Hi Christoph, Message de Christoph Steinbeck <steinb...@ebi.ac.uk>:
> Hi, > > this is a known problem with my SDG code. In fact, if you do the layout > a couple of times in a row, you might get different results. I assume > that this is due to rounding errors. Sounds weird. I thought that all the fine details of computer arithmetics, round-off errors included, were fully under control. > Definitely, there is no intended random element. This is nice to be aware of it. Cheers, Jean-Marc Nuzillard www.univ-reims.fr/LSD > Chris > > > > On 22/03/2010 13:41, JEAN MARC NUZILLARD wrote: >> Hi, >> >> I created two identical molecules by calling addAtoms and addBonds >> in the same order with the same arguments and then I generated coordinates >> using a StructureDiagramGenerator. >> Looking with Jmol at the molecules in the corresponding SD file, >> it appeared that the graphs were different. >> Repeting the whole process, I sometimes get the same graphs, >> but sometimes different ones. >> The molecule is camphor. I am usign CDK-1.2.5. >> >> Is there a non-deterministic part in the SDG algorithm? >> Is there a way to purposely get different graphs for the same molecule, >> thus allowing the user to choose the best looking one? >> >> Jean-Marc Nuzillard >> www.univ-reims.fr/LSD >> >> >> >> ------------------------------------------------------------------------------ >> Download Intel® Parallel Studio Eval >> Try the new software tools for yourself. Speed compiling, find bugs >> proactively, and fine-tune applications for parallel performance. >> See why Intel Parallel Studio got high marks during beta. >> http://p.sf.net/sfu/intel-sw-dev >> _______________________________________________ >> Cdk-user mailing list >> Cdk-user@lists.sourceforge.net >> https://lists.sourceforge.net/lists/listinfo/cdk-user > > -- > Dr. Christoph Steinbeck > Head of Chemoinformatics and Metabolism > European Bioinformatics Institute (EBI) > Wellcome Trust Genome Campus > Hinxton, Cambridge CB10 1SD UK > Phone +44 1223 49 2640 > > Video meliora proboque deteriora sequor. > ... Ovid, Metamorphoses VII, 20/21 > > > ------------------------------------------------------------------------------ > Download Intel® Parallel Studio Eval > Try the new software tools for yourself. Speed compiling, find bugs > proactively, and fine-tune applications for parallel performance. > See why Intel Parallel Studio got high marks during beta. > http://p.sf.net/sfu/intel-sw-dev > _______________________________________________ > Cdk-user mailing list > Cdk-user@lists.sourceforge.net > https://lists.sourceforge.net/lists/listinfo/cdk-user > > ------------------------------------------------------------------------------ Download Intel® Parallel Studio Eval Try the new software tools for yourself. Speed compiling, find bugs proactively, and fine-tune applications for parallel performance. See why Intel Parallel Studio got high marks during beta. http://p.sf.net/sfu/intel-sw-dev _______________________________________________ Cdk-user mailing list Cdk-user@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/cdk-user
